[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate

C46H62N6O11 — CID 163759283

IUPAC[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCC(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1c(C)noc1C
InChIInChI=1S/C46H62N6O11/c1-29-39(30(2)63-52-29)43(57)40(35-22-15-18-25-47-35)41(51-37-23-16-19-26-48-37)33-20-13-14-21-34(33)50-38(55)24-12-10-8-6-5-7-9-11-17-27-49-46(60)45(59)44(58)42(56)36(62-32(4)54)28-61-31(3)53/h13-16,18-23,25-26,36,40-45,56-59H,5-12,17,24,27-28H2,1-4H3,(H,48,51)(H,49,60)(H,50,55)/t36-,40-,41+,42-,43+,44+,45-/m0/s1
InChIKeyLWTQZGVZOHQYOV-IPURVQFQSA-N
MW875.03 g/mol
LogP5.29
Rot. Bonds27

About [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate

[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate (PubChem CID 163759283) has the molecular formula C46H62N6O11 and a molecular weight of 875.03 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate
PubChem CID163759283
Molecular FormulaC46H62N6O11
Molecular Weight875.03 g/mol
Exact Mass874.45
IUPAC Name[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCC(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1c(C)noc1C
InChIInChI=1S/C46H62N6O11/c1-29-39(30(2)63-52-29)43(57)40(35-22-15-18-25-47-35)41(51-37-23-16-19-26-48-37)33-20-13-14-21-34(33)50-38(55)24-12-10-8-6-5-7-9-11-17-27-49-46(60)45(59)44(58)42(56)36(62-32(4)54)28-61-31(3)53/h13-16,18-23,25-26,36,40-45,56-59H,5-12,17,24,27-28H2,1-4H3,(H,48,51)(H,49,60)(H,50,55)/t36-,40-,41+,42-,43+,44+,45-/m0/s1
InChIKeyLWTQZGVZOHQYOV-IPURVQFQSA-N
XLogP5.29
TPSA255.56 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 55.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate (CID 163759283) is [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)NCCCCCCCCCCCC(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1c(C)noc1C.
What is the InChIKey of [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate?
The InChIKey is LWTQZGVZOHQYOV-IPURVQFQSA-N. The full InChI is InChI=1S/C46H62N6O11/c1-29-39(30(2)63-52-29)43(57)40(35-22-15-18-25-47-35)41(51-37-23-16-19-26-48-37)33-20-13-14-21-34(33)50-38(55)24-12-10-8-6-5-7-9-11-17-27-49-46(60)45(59)44(58)42(56)36(62-32(4)54)28-61-31(3)53/h13-16,18-23,25-26,36,40-45,56-59H,5-12,17,24,27-28H2,1-4H3,(H,48,51)(H,49,60)(H,50,55)/t36-,40-,41+,42-,43+,44+,45-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate?
[(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate has a molecular weight of 875.03 g/mol, XLogP of 5.29, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-acetyloxy-6-[[12-[2-[(1S,2R,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]anilino]-12-oxododecyl]amino]-3,4,5-trihydroxy-6-oxohexyl] acetate is sourced from PubChem (CID 163759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).